(4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate

C18H28O4 — CID 54556981

IUPAC(4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate
SMILESCC=CC(=O)OC1CCC(C(=O)OC2CCC(C)CC2)CC1
InChIInChI=1S/C18H28O4/c1-3-4-17(19)21-15-11-7-14(8-12-15)18(20)22-16-9-5-13(2)6-10-16/h3-4,13-16H,5-12H2,1-2H3
InChIKeyZNVVLCOLRAWYEC-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds4

About (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate

(4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate (PubChem CID 54556981) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate
PubChem CID54556981
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate
SMILESCC=CC(=O)OC1CCC(C(=O)OC2CCC(C)CC2)CC1
InChIInChI=1S/C18H28O4/c1-3-4-17(19)21-15-11-7-14(8-12-15)18(20)22-16-9-5-13(2)6-10-16/h3-4,13-16H,5-12H2,1-2H3
InChIKeyZNVVLCOLRAWYEC-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 141639092
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,5-pentafluoropentoxy)cyclohexane-1-carboxylate
CID 141639097
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)cyclohexane-1-carboxylate
CID 141639098
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 153411367
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658317
(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658319
(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658321
(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658323
(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658324
(4-methylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658326
(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658328

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate (CID 54556981) is (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate is CC=CC(=O)OC1CCC(C(=O)OC2CCC(C)CC2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate?
The InChIKey is ZNVVLCOLRAWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-17(19)21-15-11-7-14(8-12-15)18(20)22-16-9-5-13(2)6-10-16/h3-4,13-16H,5-12H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate?
(4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 54556981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).